Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

Lukas Hörmann, Andreas Jeindl, Oliver T. Hofmann*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We recently published a benchmark study of common local, semi-local, and non-local exchange correlation functionals in combination with various van der Waals (vdW) corrections, where we investigated the reproducibility of the potential energy surface of perylenetetracarboxylic dianhydride on Ag(111). This Note presents an additional benchmark of the recently developed non-local many body dispersion (MBD-NL) vdW correction, coupled with the Perdew–Burke–Ernzerhof (PBE) functional. We find that this computation method shows similar performance as the established approaches. Notably, it yields very similar results as PBE + MBD.
Original languageEnglish
Article number206101
JournalThe Journal of Chemical Physics
Volume156
Issue number20
DOIs
Publication statusPublished - 28 May 2022

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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